[gmx-users] convert charmm .str file into .itp file?

[Justin Lemkul]

On 12/13/19 5:37 AM, Muthusankar wrote:
> Dear gromacs users,
> I have generated lig.str file using cGenff server. I tried to convert
> lig.str file to lig.itp file.
> I tried as the following command using cgenff_charmm2gmx_py2.py:
> python cgenff_charmm2gmx_py2.py LIG 11994-compound.mol2 ligand.str
> charmm36-jul2017.ff
>
> i got the error:
> Traceback (most recent call last):
>    File "cgenff_charmm2gmx_py2.py", line 978, in <module>
>      if(float(nx.__version__) > 1.11):
> ValueError: invalid literal for float(): 1.8.1
>
> *Note:*
> Protein-ligand complex (Justin A. Lemkul) tutorial has recommended
> *"cgenff_charmm2gmx.py"* to execute the program. I couldn't download the
> file.
> Please guide me how to download this file and how to convert the file.

Your NetworkX version is extremely old (1.8.1). Install 1.11. I will 
soon have new scripts available online but the solution here is to 
install an old, but not antiquated version :)

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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